smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccc([O-])c([N-]S(=O)(=O)/C=C\c2ccccc2F)c1 ZINC000799916574 1094615069 /nfs/dbraw/zinc/61/50/69/1094615069.db2.gz KOBKUYKUUATTOM-FPLPWBNLSA-N -2 0 338.316 2.852 10 5 EFBERL O=C(Nc1cc([N+](=O)[O-])ccc1[O-])c1c([O-])cnc2c(F)cccc21 ZINC001624547207 1099704034 /nfs/dbraw/zinc/70/40/34/1099704034.db2.gz RUPUAALAJUASDP-UHFFFAOYSA-N -2 0 343.270 2.946 10 5 EFBERL Cc1c(F)ccc([N+](=O)[O-])c1C(=O)Nc1n[nH]c(-c2ccco2)n1 ZINC001584910769 1092323757 /nfs/dbraw/zinc/32/37/57/1092323757.db2.gz HPPKZSXDHBWPPM-UHFFFAOYSA-N -2 0 331.263 2.673 10 5 EFBERL O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2cc(Cl)c([O-])cc2Cl)[nH]1 ZINC000352028724 146269691 /nfs/dbraw/zinc/26/96/91/146269691.db2.gz VHGDCFWDQMRIKB-UPHRSURJSA-N -2 0 344.110 2.979 10 5 EFBERL Cc1ccc(-c2[n-][nH]c(=NC(=O)c3cccc([O-])c3[N+](=O)[O-])c2C)o1 ZINC000438882994 477898525 /nfs/dbraw/zinc/89/85/25/477898525.db2.gz OMBZZBBPBGTCLR-UHFFFAOYSA-N -2 0 342.311 2.575 10 5 EFBERL O=C(Nc1ccc2[n-]c(=S)oc2c1)c1cccc([O-])c1[N+](=O)[O-] ZINC000774065565 581481280 /nfs/dbraw/zinc/48/12/80/581481280.db2.gz ICKBVNXNWWBXFV-UHFFFAOYSA-N -2 0 331.309 2.983 10 5 EFBERL Cc1ccc(-c2[n-][nH]c(=NC(=O)c3cc([O-])ccc3[N+](=O)[O-])c2C)o1 ZINC000355014762 475599128 /nfs/dbraw/zinc/59/91/28/475599128.db2.gz KSYBVXIBSPBELC-UHFFFAOYSA-N -2 0 342.311 2.575 10 5 EFBERL O=[N+]([O-])c1ccc([O-])c([N-]S(=O)(=O)/C=C/c2ccc(F)cc2)c1 ZINC000747596960 1283024779 /nfs/dbraw/zinc/02/47/79/1283024779.db2.gz TXZHOVJCAJKMAK-BQYQJAHWSA-N -2 0 338.316 2.852 10 5 EFBERL CC(=O)c1cc(F)c([O-])c(NC(=O)c2ccc([N+](=O)[O-])cc2[O-])c1 ZINC001638881010 1100894125 /nfs/dbraw/zinc/89/41/25/1100894125.db2.gz KGOHIDQYBNYHRN-UHFFFAOYSA-N -2 0 334.259 2.600 10 5 EFBERL O=C(N=c1cc(-c2ccccc2F)o[nH]1)c1cccc([N+](=O)[O-])c1[O-] ZINC000448491466 477179663 /nfs/dbraw/zinc/17/96/63/477179663.db2.gz HLHPJRYODODJPW-UHFFFAOYSA-N -2 0 343.270 2.769 10 5 EFBERL O=C(N=c1nc(-c2ccsc2)[n-]s1)c1ccc([N+](=O)[O-])cc1[O-] ZINC000436974152 477653701 /nfs/dbraw/zinc/65/37/01/477653701.db2.gz WSYLCQLRBXRLJM-UHFFFAOYSA-N -2 0 348.365 2.555 10 5 EFBERL CC(=O)c1cc(F)c([O-])c(NC(=O)c2cc([O-])cc([N+](=O)[O-])c2)c1 ZINC001303884233 1324625085 /nfs/dbraw/zinc/62/50/85/1324625085.db2.gz KLUKSXSCBCNHGD-UHFFFAOYSA-N -2 0 334.259 2.600 10 5 EFBERL O=C([O-])c1ccc2c(c1)ncnc2Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000001293261 209724136 /nfs/dbraw/zinc/72/41/36/209724136.db2.gz ZRRHKLNZUVJVRT-UHFFFAOYSA-N -2 0 326.268 2.685 10 5 EFBERL CC(=O)c1cc(F)c([O-])c(NC(=O)c2cc([N+](=O)[O-])ccc2[O-])c1 ZINC001471980061 1397230382 /nfs/dbraw/zinc/23/03/82/1397230382.db2.gz ZHULJNOWDGVXGZ-UHFFFAOYSA-N -2 0 334.259 2.600 10 5 EFBERL O=C(N=c1cc(-c2ccccc2F)o[nH]1)c1ccc([N+](=O)[O-])cc1[O-] ZINC000448491478 477179882 /nfs/dbraw/zinc/17/98/82/477179882.db2.gz VDVQXXFYFCDAKQ-UHFFFAOYSA-N -2 0 343.270 2.769 10 5 EFBERL O=C(Nc1cc([N+](=O)[O-])ccc1[O-])c1ccc2oc(=S)[n-]c2c1 ZINC001610895263 1098960855 /nfs/dbraw/zinc/96/08/55/1098960855.db2.gz HUDCZUXNGXRATJ-UHFFFAOYSA-N -2 0 331.309 2.983 10 5 EFBERL CC(=O)c1cc(F)c([O-])c(NC(=O)c2cccc([N+](=O)[O-])c2[O-])c1 ZINC001471979642 1397229678 /nfs/dbraw/zinc/22/96/78/1397229678.db2.gz HYXOAVOHKGBIJG-UHFFFAOYSA-N -2 0 334.259 2.600 10 5 EFBERL O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2cc(Cl)c([O-])cc2Cl)[nH]1 ZINC000352028723 146270211 /nfs/dbraw/zinc/27/02/11/146270211.db2.gz VHGDCFWDQMRIKB-OWOJBTEDSA-N -2 0 344.110 2.979 10 5 EFBERL O=[N+]([O-])c1ccc([O-])c([N-]S(=O)(=O)/C=C\c2ccc(F)cc2)c1 ZINC000747596962 1283024896 /nfs/dbraw/zinc/02/48/96/1283024896.db2.gz TXZHOVJCAJKMAK-FPLPWBNLSA-N -2 0 338.316 2.852 10 5 EFBERL O=C(N=c1nc(-c2ccsc2)[n-]s1)c1cc([O-])ccc1[N+](=O)[O-] ZINC000375756541 476988234 /nfs/dbraw/zinc/98/82/34/476988234.db2.gz JGGJKATZJQSUKC-UHFFFAOYSA-N -2 0 348.365 2.555 10 5 EFBERL O=[N+]([O-])c1ccc([O-])c([N-]S(=O)(=O)/C=C/c2ccccc2F)c1 ZINC000799916573 1094615020 /nfs/dbraw/zinc/61/50/20/1094615020.db2.gz KOBKUYKUUATTOM-BQYQJAHWSA-N -2 0 338.316 2.852 10 5 EFBERL Cc1ccccc1-c1cc(=NC(=O)c2cc([O-])ccc2[N+](=O)[O-])[nH][nH]1 ZINC000354532396 476714971 /nfs/dbraw/zinc/71/49/71/476714971.db2.gz ZYRWTKUWOYESKX-UHFFFAOYSA-N -2 0 338.323 2.673 10 5 EFBERL CCC(=O)c1ccc([O-])c(NC(=O)c2cccc([O-])c2[N+](=O)[O-])c1 ZINC000436833600 477606556 /nfs/dbraw/zinc/60/65/56/477606556.db2.gz KHMCRSYYQXLETO-UHFFFAOYSA-N -2 0 330.296 2.851 10 5 EFBERL Cc1cc([N-]c2ncnc([N-]c3ncccc3C)c2[N+](=O)[O-])no1 ZINC000040582147 213354074 /nfs/dbraw/zinc/35/40/74/213354074.db2.gz YOQKDHHYKBUQBS-UHFFFAOYSA-N -2 0 327.304 2.872 10 5 EFBERL CCC(=O)c1ccc([O-])c(NC(=O)c2cc([O-])ccc2[N+](=O)[O-])c1 ZINC000436656147 477547544 /nfs/dbraw/zinc/54/75/44/477547544.db2.gz IEQRQPCFFDBFST-UHFFFAOYSA-N -2 0 330.296 2.851 10 5 EFBERL CC(=O)c1cc(F)c([O-])c(NC(=O)c2ccc([N+](=O)[O-])c([O-])c2)c1 ZINC001596942775 1094554625 /nfs/dbraw/zinc/55/46/25/1094554625.db2.gz KXYGIUYNXWDSOF-UHFFFAOYSA-N -2 0 334.259 2.600 10 5 EFBERL